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PUBCHEM-ZINC06537081

 MMsINC code: MMs03787776
Type: Neutral
Formula: C9H8N2O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C9H8N2O4S/c10-8(15)5-3-4-16-9(5)11-6(12)1-2-7(13)14/h1-4H,(H2,10,15)(H,11,12)(H,13,14)/b2-1+

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Potential Energy
Epot(MMFF94)=14.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.239 g/mol  logS: -2.30576  SlogP: 0.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.00336e-08  Sterimol/B1: 2.18486  Sterimol/B2: 2.18514  Sterimol/B3: 3.61068
  Sterimol/B4: 5.16955  Sterimol/L: 14.196 
 
 Surface and Volume Properties
  Accessible surface: 428.199  Positive charged surface: 207.513  Negative charged surface: 220.686  Volume: 196.5
  Hydrophobic surface: 187.612  Hydrophilic surface: 240.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03787777
PUBCHEM-ZINC06537081